USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 HIS : no HD1:sc= -1.87 K(o=-2.7,f=-3.5!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.823 USER MOD Single : A 19 MET CE :methyl 158:sc= -0.0972 (180deg=-0.777) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -75:sc= 0.17 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.341 X(o=-0.34,f=0.087) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.135 2.245 1.812 1.00 0.00 N ATOM 114 CA LEU A 12 -8.734 2.258 2.221 1.00 0.00 C ATOM 115 C LEU A 12 -8.011 3.472 1.646 1.00 0.00 C ATOM 116 O LEU A 12 -7.070 3.990 2.249 1.00 0.00 O ATOM 117 CB LEU A 12 -8.038 0.974 1.768 1.00 0.00 C ATOM 118 CG LEU A 12 -8.737 -0.335 2.138 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.276 -1.462 1.228 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.477 -0.684 3.596 1.00 0.00 C ATOM 0 HA LEU A 12 -8.699 2.318 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.925 1.009 0.684 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.034 0.959 2.193 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.810 -0.203 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.784 -2.385 1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.514 -1.215 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.199 -1.595 1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.982 -1.618 3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.405 -0.797 3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.858 0.113 4.234 1.00 0.00 H new ATOM 132 N LEU A 13 -8.457 3.922 0.479 1.00 0.00 N ATOM 133 CA LEU A 13 -7.854 5.077 -0.177 1.00 0.00 C ATOM 134 C LEU A 13 -8.221 6.368 0.548 1.00 0.00 C ATOM 135 O LEU A 13 -7.424 7.304 0.610 1.00 0.00 O ATOM 136 CB LEU A 13 -8.304 5.153 -1.637 1.00 0.00 C ATOM 137 CG LEU A 13 -7.586 4.218 -2.610 1.00 0.00 C ATOM 138 CD1 LEU A 13 -6.093 4.506 -2.623 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.847 2.764 -2.244 1.00 0.00 C ATOM 0 H LEU A 13 -9.234 3.505 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.771 4.958 -0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.372 4.938 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.171 6.178 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.979 4.396 -3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.598 3.831 -3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.924 5.537 -2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.685 4.357 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.328 2.113 -2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.482 2.572 -1.235 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.918 2.565 -2.287 1.00 0.00 H new ATOM 151 N GLU A 14 -9.432 6.410 1.096 1.00 0.00 N ATOM 152 CA GLU A 14 -9.903 7.586 1.817 1.00 0.00 C ATOM 153 C GLU A 14 -8.809 8.142 2.725 1.00 0.00 C ATOM 154 O GLU A 14 -8.395 9.295 2.605 1.00 0.00 O ATOM 155 CB GLU A 14 -11.142 7.240 2.646 1.00 0.00 C ATOM 156 CG GLU A 14 -12.452 7.518 1.928 1.00 0.00 C ATOM 157 CD GLU A 14 -12.924 8.948 2.109 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.650 9.213 3.090 1.00 0.00 O ATOM 159 OE2 GLU A 14 -12.569 9.801 1.269 1.00 0.00 O ATOM 0 H GLU A 14 -10.104 5.644 1.054 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.166 8.349 1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.104 6.185 2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.118 7.810 3.575 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.330 7.311 0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.217 6.837 2.300 1.00 0.00 H new ATOM 166 N PRO A 15 -8.330 7.303 3.655 1.00 0.00 N ATOM 167 CA PRO A 15 -7.278 7.688 4.601 1.00 0.00 C ATOM 168 C PRO A 15 -5.924 7.865 3.922 1.00 0.00 C ATOM 169 O PRO A 15 -5.169 8.780 4.251 1.00 0.00 O ATOM 170 CB PRO A 15 -7.236 6.513 5.581 1.00 0.00 C ATOM 171 CG PRO A 15 -7.755 5.352 4.804 1.00 0.00 C ATOM 172 CD PRO A 15 -8.777 5.914 3.855 1.00 0.00 C ATOM 0 HA PRO A 15 -7.486 8.648 5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.222 6.330 5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.851 6.708 6.459 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.951 4.854 4.262 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.202 4.609 5.464 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.801 5.361 2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.782 5.872 4.275 1.00 0.00 H new ATOM 180 N LEU A 16 -5.624 6.985 2.974 1.00 0.00 N ATOM 181 CA LEU A 16 -4.360 7.045 2.248 1.00 0.00 C ATOM 182 C LEU A 16 -4.347 8.217 1.272 1.00 0.00 C ATOM 183 O LEU A 16 -3.295 8.600 0.759 1.00 0.00 O ATOM 184 CB LEU A 16 -4.120 5.736 1.493 1.00 0.00 C ATOM 185 CG LEU A 16 -4.011 4.476 2.352 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.782 3.252 1.478 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.891 4.622 3.372 1.00 0.00 C ATOM 0 H LEU A 16 -6.238 6.222 2.690 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.560 7.191 2.974 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.933 5.597 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.202 5.837 0.914 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.950 4.343 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.707 2.365 2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.617 3.137 0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.858 3.376 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.828 3.716 3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.945 4.780 2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.097 5.475 4.019 1.00 0.00 H new ATOM 199 N LEU A 17 -5.522 8.785 1.023 1.00 0.00 N ATOM 200 CA LEU A 17 -5.646 9.917 0.111 1.00 0.00 C ATOM 201 C LEU A 17 -5.629 11.237 0.875 1.00 0.00 C ATOM 202 O LEU A 17 -4.932 12.177 0.493 1.00 0.00 O ATOM 203 CB LEU A 17 -6.937 9.802 -0.702 1.00 0.00 C ATOM 204 CG LEU A 17 -6.942 8.746 -1.808 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.335 8.600 -2.400 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.935 9.104 -2.892 1.00 0.00 C ATOM 0 H LEU A 17 -6.402 8.481 1.440 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.793 9.901 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.756 9.585 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.147 10.772 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.652 7.790 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.319 7.844 -3.185 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.032 8.297 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.653 9.554 -2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.952 8.342 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.194 10.070 -3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.937 9.157 -2.458 1.00 0.00 H new ATOM 218 N ALA A 18 -6.398 11.298 1.957 1.00 0.00 N ATOM 219 CA ALA A 18 -6.467 12.501 2.777 1.00 0.00 C ATOM 220 C ALA A 18 -5.117 12.810 3.414 1.00 0.00 C ATOM 221 O ALA A 18 -4.860 13.940 3.829 1.00 0.00 O ATOM 222 CB ALA A 18 -7.536 12.348 3.850 1.00 0.00 C ATOM 0 H ALA A 18 -6.982 10.529 2.286 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.734 13.337 2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.577 13.254 4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.505 12.183 3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.293 11.497 4.487 1.00 0.00 H new ATOM 228 N MET A 19 -4.257 11.799 3.488 1.00 0.00 N ATOM 229 CA MET A 19 -2.932 11.965 4.074 1.00 0.00 C ATOM 230 C MET A 19 -1.997 12.686 3.109 1.00 0.00 C ATOM 231 O MET A 19 -1.027 13.319 3.525 1.00 0.00 O ATOM 232 CB MET A 19 -2.344 10.603 4.450 1.00 0.00 C ATOM 233 CG MET A 19 -3.029 9.954 5.642 1.00 0.00 C ATOM 234 SD MET A 19 -2.275 10.416 7.213 1.00 0.00 S ATOM 235 CE MET A 19 -1.959 8.803 7.925 1.00 0.00 C ATOM 0 H MET A 19 -4.454 10.857 3.150 1.00 0.00 H new ATOM 0 HA MET A 19 -3.033 12.571 4.974 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.417 9.935 3.591 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.283 10.723 4.672 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.081 10.239 5.651 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.993 8.870 5.531 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.174 8.885 8.677 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.870 8.426 8.391 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.641 8.115 7.141 1.00 0.00 H new ATOM 245 N GLY A 20 -2.295 12.586 1.816 1.00 0.00 N ATOM 246 CA GLY A 20 -1.470 13.234 0.813 1.00 0.00 C ATOM 247 C GLY A 20 -1.011 12.275 -0.267 1.00 0.00 C ATOM 248 O GLY A 20 -0.730 12.685 -1.394 1.00 0.00 O ATOM 0 H GLY A 20 -3.092 12.068 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.031 14.049 0.356 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.599 13.678 1.295 1.00 0.00 H new ATOM 252 N PHE A 21 -0.933 10.993 0.075 1.00 0.00 N ATOM 253 CA PHE A 21 -0.502 9.973 -0.873 1.00 0.00 C ATOM 254 C PHE A 21 -1.521 9.811 -1.998 1.00 0.00 C ATOM 255 O PHE A 21 -2.732 9.834 -1.780 1.00 0.00 O ATOM 256 CB PHE A 21 -0.298 8.635 -0.158 1.00 0.00 C ATOM 257 CG PHE A 21 0.417 8.762 1.156 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.798 8.865 1.202 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.291 8.777 2.347 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.459 8.980 2.410 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.364 8.893 3.559 1.00 0.00 C ATOM 262 CZ PHE A 21 1.741 8.996 3.590 1.00 0.00 C ATOM 0 H PHE A 21 -1.163 10.636 1.002 1.00 0.00 H new ATOM 0 HA PHE A 21 0.445 10.293 -1.307 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.269 8.169 0.009 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.268 7.967 -0.808 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.365 8.855 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.368 8.697 2.328 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.536 9.057 2.432 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.200 8.903 4.480 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.255 9.089 4.535 1.00 0.00 H new ATOM 272 N PRO A 22 -1.019 9.643 -3.230 1.00 0.00 N ATOM 273 CA PRO A 22 -1.866 9.474 -4.414 1.00 0.00 C ATOM 274 C PRO A 22 -2.592 8.133 -4.421 1.00 0.00 C ATOM 275 O PRO A 22 -2.682 7.459 -3.394 1.00 0.00 O ATOM 276 CB PRO A 22 -0.873 9.551 -5.576 1.00 0.00 C ATOM 277 CG PRO A 22 0.430 9.128 -4.989 1.00 0.00 C ATOM 278 CD PRO A 22 0.415 9.605 -3.563 1.00 0.00 C ATOM 0 HA PRO A 22 -2.655 10.224 -4.460 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.170 8.895 -6.395 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.815 10.561 -5.981 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.547 8.045 -5.037 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.265 9.564 -5.538 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.962 8.928 -2.907 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.877 10.587 -3.463 1.00 0.00 H new ATOM 286 N VAL A 23 -3.107 7.750 -5.585 1.00 0.00 N ATOM 287 CA VAL A 23 -3.823 6.487 -5.725 1.00 0.00 C ATOM 288 C VAL A 23 -2.866 5.345 -6.046 1.00 0.00 C ATOM 289 O VAL A 23 -2.808 4.348 -5.326 1.00 0.00 O ATOM 290 CB VAL A 23 -4.894 6.570 -6.829 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.361 5.177 -7.225 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.067 7.424 -6.370 1.00 0.00 C ATOM 0 H VAL A 23 -3.042 8.296 -6.444 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.310 6.291 -4.770 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.452 7.042 -7.706 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.117 5.255 -8.006 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.514 4.601 -7.597 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.787 4.675 -6.356 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.814 7.472 -7.162 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.512 6.982 -5.478 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.717 8.430 -6.140 1.00 0.00 H new ATOM 302 N HIS A 24 -2.114 5.497 -7.132 1.00 0.00 N ATOM 303 CA HIS A 24 -1.157 4.478 -7.548 1.00 0.00 C ATOM 304 C HIS A 24 -0.260 4.068 -6.384 1.00 0.00 C ATOM 305 O HIS A 24 0.123 2.904 -6.261 1.00 0.00 O ATOM 306 CB HIS A 24 -0.304 4.993 -8.708 1.00 0.00 C ATOM 307 CG HIS A 24 -0.099 6.476 -8.688 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.489 7.304 -9.719 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.459 7.280 -7.753 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.179 8.553 -9.420 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.397 8.566 -8.232 1.00 0.00 N ATOM 0 H HIS A 24 -2.149 6.316 -7.739 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.716 3.603 -7.879 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.668 4.500 -8.681 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.777 4.713 -9.649 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.875 6.968 -6.806 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.365 9.416 -10.042 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.740 9.396 -7.749 1.00 0.00 H new ATOM 320 N THR A 25 0.074 5.033 -5.532 1.00 0.00 N ATOM 321 CA THR A 25 0.928 4.773 -4.380 1.00 0.00 C ATOM 322 C THR A 25 0.162 4.046 -3.280 1.00 0.00 C ATOM 323 O THR A 25 0.555 2.963 -2.848 1.00 0.00 O ATOM 324 CB THR A 25 1.511 6.078 -3.807 1.00 0.00 C ATOM 325 OG1 THR A 25 2.320 6.728 -4.793 1.00 0.00 O ATOM 326 CG2 THR A 25 2.343 5.800 -2.564 1.00 0.00 C ATOM 0 H THR A 25 -0.234 6.001 -5.619 1.00 0.00 H new ATOM 0 HA THR A 25 1.745 4.141 -4.729 1.00 0.00 H new ATOM 0 HB THR A 25 0.682 6.729 -3.531 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.685 7.558 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.744 6.737 -2.178 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.717 5.333 -1.804 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.165 5.131 -2.819 1.00 0.00 H new ATOM 334 N ALA A 26 -0.935 4.649 -2.832 1.00 0.00 N ATOM 335 CA ALA A 26 -1.758 4.058 -1.785 1.00 0.00 C ATOM 336 C ALA A 26 -2.128 2.618 -2.125 1.00 0.00 C ATOM 337 O ALA A 26 -2.220 1.764 -1.242 1.00 0.00 O ATOM 338 CB ALA A 26 -3.013 4.890 -1.567 1.00 0.00 C ATOM 0 H ALA A 26 -1.274 5.547 -3.178 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.177 4.048 -0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.618 4.437 -0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.733 5.901 -1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.589 4.930 -2.492 1.00 0.00 H new ATOM 344 N LEU A 27 -2.341 2.354 -3.409 1.00 0.00 N ATOM 345 CA LEU A 27 -2.702 1.017 -3.866 1.00 0.00 C ATOM 346 C LEU A 27 -1.545 0.042 -3.667 1.00 0.00 C ATOM 347 O LEU A 27 -1.743 -1.092 -3.231 1.00 0.00 O ATOM 348 CB LEU A 27 -3.105 1.052 -5.342 1.00 0.00 C ATOM 349 CG LEU A 27 -4.343 1.884 -5.680 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.284 2.367 -7.120 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.610 1.077 -5.437 1.00 0.00 C ATOM 0 H LEU A 27 -2.270 3.049 -4.153 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.549 0.674 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.264 1.438 -5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.277 0.029 -5.675 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.361 2.756 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.173 2.957 -7.343 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.395 2.982 -7.261 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.241 1.508 -7.790 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.481 1.684 -5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.600 0.186 -6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.658 0.781 -4.389 1.00 0.00 H new ATOM 363 N LYS A 28 -0.337 0.493 -3.986 1.00 0.00 N ATOM 364 CA LYS A 28 0.853 -0.337 -3.839 1.00 0.00 C ATOM 365 C LYS A 28 1.013 -0.808 -2.397 1.00 0.00 C ATOM 366 O LYS A 28 1.201 -1.997 -2.140 1.00 0.00 O ATOM 367 CB LYS A 28 2.098 0.440 -4.273 1.00 0.00 C ATOM 368 CG LYS A 28 2.438 0.270 -5.744 1.00 0.00 C ATOM 369 CD LYS A 28 3.629 1.125 -6.143 1.00 0.00 C ATOM 370 CE LYS A 28 3.192 2.503 -6.617 1.00 0.00 C ATOM 371 NZ LYS A 28 2.878 2.515 -8.073 1.00 0.00 N ATOM 0 H LYS A 28 -0.156 1.429 -4.348 1.00 0.00 H new ATOM 0 HA LYS A 28 0.736 -1.212 -4.478 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.947 1.499 -4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.947 0.114 -3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.656 -0.778 -5.949 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.575 0.541 -6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.305 1.228 -5.294 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.187 0.626 -6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.314 2.819 -6.054 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.981 3.226 -6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.584 3.471 -8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.723 2.238 -8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.107 1.844 -8.267 1.00 0.00 H new ATOM 385 N ALA A 29 0.934 0.131 -1.460 1.00 0.00 N ATOM 386 CA ALA A 29 1.067 -0.189 -0.044 1.00 0.00 C ATOM 387 C ALA A 29 -0.053 -1.116 0.416 1.00 0.00 C ATOM 388 O ALA A 29 0.180 -2.062 1.170 1.00 0.00 O ATOM 389 CB ALA A 29 1.075 1.085 0.787 1.00 0.00 C ATOM 0 H ALA A 29 0.779 1.120 -1.656 1.00 0.00 H new ATOM 0 HA ALA A 29 2.015 -0.708 0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.175 0.831 1.842 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.914 1.712 0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.142 1.627 0.631 1.00 0.00 H new ATOM 395 N LEU A 30 -1.270 -0.839 -0.041 1.00 0.00 N ATOM 396 CA LEU A 30 -2.427 -1.648 0.324 1.00 0.00 C ATOM 397 C LEU A 30 -2.217 -3.107 -0.068 1.00 0.00 C ATOM 398 O LEU A 30 -2.264 -4.000 0.778 1.00 0.00 O ATOM 399 CB LEU A 30 -3.688 -1.103 -0.350 1.00 0.00 C ATOM 400 CG LEU A 30 -4.384 0.055 0.366 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.486 0.635 -0.507 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.946 -0.405 1.703 1.00 0.00 C ATOM 0 H LEU A 30 -1.480 -0.060 -0.665 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.549 -1.596 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.426 -0.777 -1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.402 -1.920 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.648 0.837 0.554 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.971 1.458 0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.057 1.002 -1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.222 -0.139 -0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.438 0.432 2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.669 -1.204 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.135 -0.773 2.331 1.00 0.00 H new ATOM 414 N ALA A 31 -1.984 -3.341 -1.355 1.00 0.00 N ATOM 415 CA ALA A 31 -1.762 -4.691 -1.858 1.00 0.00 C ATOM 416 C ALA A 31 -0.543 -5.329 -1.201 1.00 0.00 C ATOM 417 O ALA A 31 -0.531 -6.528 -0.925 1.00 0.00 O ATOM 418 CB ALA A 31 -1.599 -4.670 -3.371 1.00 0.00 C ATOM 0 H ALA A 31 -1.944 -2.613 -2.068 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.634 -5.294 -1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.434 -5.685 -3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.501 -4.264 -3.829 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.745 -4.047 -3.636 1.00 0.00 H new ATOM 424 N ALA A 32 0.481 -4.519 -0.953 1.00 0.00 N ATOM 425 CA ALA A 32 1.705 -5.004 -0.327 1.00 0.00 C ATOM 426 C ALA A 32 1.434 -5.515 1.084 1.00 0.00 C ATOM 427 O ALA A 32 1.799 -6.639 1.430 1.00 0.00 O ATOM 428 CB ALA A 32 2.756 -3.904 -0.300 1.00 0.00 C ATOM 0 H ALA A 32 0.487 -3.524 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 32 2.082 -5.837 -0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.665 -4.280 0.170 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.979 -3.589 -1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.379 -3.054 0.269 1.00 0.00 H new ATOM 434 N THR A 33 0.793 -4.682 1.898 1.00 0.00 N ATOM 435 CA THR A 33 0.475 -5.049 3.272 1.00 0.00 C ATOM 436 C THR A 33 -0.560 -6.167 3.317 1.00 0.00 C ATOM 437 O THR A 33 -0.363 -7.182 3.983 1.00 0.00 O ATOM 438 CB THR A 33 -0.056 -3.841 4.067 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.259 -3.350 3.467 1.00 0.00 O ATOM 440 CG2 THR A 33 0.981 -2.729 4.119 1.00 0.00 C ATOM 0 H THR A 33 0.484 -3.748 1.629 1.00 0.00 H new ATOM 0 HA THR A 33 1.401 -5.397 3.729 1.00 0.00 H new ATOM 0 HB THR A 33 -0.266 -4.169 5.085 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.039 -2.860 2.647 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.583 -1.887 4.685 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.885 -3.097 4.603 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.218 -2.405 3.106 1.00 0.00 H new ATOM 448 N GLY A 34 -1.665 -5.974 2.603 1.00 0.00 N ATOM 449 CA GLY A 34 -2.715 -6.976 2.575 1.00 0.00 C ATOM 450 C GLY A 34 -4.086 -6.386 2.837 1.00 0.00 C ATOM 451 O GLY A 34 -4.929 -7.017 3.475 1.00 0.00 O ATOM 0 H GLY A 34 -1.852 -5.142 2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.715 -7.471 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.503 -7.741 3.322 1.00 0.00 H new ATOM 455 N ARG A 35 -4.310 -5.171 2.345 1.00 0.00 N ATOM 456 CA ARG A 35 -5.588 -4.495 2.532 1.00 0.00 C ATOM 457 C ARG A 35 -6.175 -4.812 3.904 1.00 0.00 C ATOM 458 O ARG A 35 -7.377 -5.042 4.040 1.00 0.00 O ATOM 459 CB ARG A 35 -6.572 -4.907 1.437 1.00 0.00 C ATOM 460 CG ARG A 35 -6.171 -4.436 0.048 1.00 0.00 C ATOM 461 CD ARG A 35 -6.735 -5.344 -1.033 1.00 0.00 C ATOM 462 NE ARG A 35 -6.975 -4.625 -2.281 1.00 0.00 N ATOM 463 CZ ARG A 35 -7.843 -3.626 -2.399 1.00 0.00 C ATOM 464 NH1 ARG A 35 -8.549 -3.230 -1.349 1.00 0.00 N ATOM 465 NH2 ARG A 35 -8.006 -3.021 -3.569 1.00 0.00 N ATOM 0 H ARG A 35 -3.623 -4.635 1.814 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.415 -3.421 2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.662 -5.993 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.557 -4.507 1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.527 -3.418 -0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.084 -4.409 -0.029 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.041 -6.165 -1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.668 -5.787 -0.684 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.447 -4.905 -3.108 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.426 -3.692 -0.448 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.215 -2.463 -1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.465 -3.323 -4.379 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.673 -2.254 -3.658 1.00 0.00 H new ATOM 479 N LYS A 36 -5.319 -4.823 4.921 1.00 0.00 N ATOM 480 CA LYS A 36 -5.751 -5.111 6.283 1.00 0.00 C ATOM 481 C LYS A 36 -6.305 -3.858 6.954 1.00 0.00 C ATOM 482 O LYS A 36 -7.484 -3.797 7.302 1.00 0.00 O ATOM 483 CB LYS A 36 -4.586 -5.669 7.103 1.00 0.00 C ATOM 484 CG LYS A 36 -4.119 -7.039 6.642 1.00 0.00 C ATOM 485 CD LYS A 36 -3.304 -7.741 7.715 1.00 0.00 C ATOM 486 CE LYS A 36 -2.341 -8.752 7.112 1.00 0.00 C ATOM 487 NZ LYS A 36 -3.041 -9.989 6.668 1.00 0.00 N ATOM 0 H LYS A 36 -4.321 -4.635 4.827 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.544 -5.858 6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.749 -4.972 7.050 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.885 -5.729 8.149 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.983 -7.650 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.519 -6.935 5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.745 -7.003 8.290 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.974 -8.246 8.411 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.826 -8.302 6.263 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.578 -9.010 7.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.350 -10.653 6.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.511 -10.433 7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.751 -9.747 5.948 1.00 0.00 H new ATOM 501 N THR A 37 -5.446 -2.859 7.133 1.00 0.00 N ATOM 502 CA THR A 37 -5.849 -1.608 7.762 1.00 0.00 C ATOM 503 C THR A 37 -5.149 -0.417 7.116 1.00 0.00 C ATOM 504 O THR A 37 -4.023 -0.534 6.633 1.00 0.00 O ATOM 505 CB THR A 37 -5.541 -1.613 9.271 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.003 -0.397 9.869 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.048 -1.770 9.518 1.00 0.00 C ATOM 0 H THR A 37 -4.466 -2.893 6.851 1.00 0.00 H new ATOM 0 HA THR A 37 -6.926 -1.515 7.619 1.00 0.00 H new ATOM 0 HB THR A 37 -6.059 -2.459 9.722 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.805 -0.409 10.829 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.855 -1.771 10.591 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.705 -2.710 9.087 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.513 -0.941 9.054 1.00 0.00 H new ATOM 515 N ALA A 38 -5.823 0.728 7.111 1.00 0.00 N ATOM 516 CA ALA A 38 -5.264 1.941 6.527 1.00 0.00 C ATOM 517 C ALA A 38 -3.857 2.205 7.051 1.00 0.00 C ATOM 518 O ALA A 38 -2.959 2.565 6.291 1.00 0.00 O ATOM 519 CB ALA A 38 -6.168 3.130 6.814 1.00 0.00 C ATOM 0 H ALA A 38 -6.757 0.841 7.505 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.201 1.799 5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.738 4.029 6.372 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.153 2.950 6.384 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.261 3.264 7.892 1.00 0.00 H new ATOM 525 N GLU A 39 -3.672 2.024 8.355 1.00 0.00 N ATOM 526 CA GLU A 39 -2.374 2.244 8.981 1.00 0.00 C ATOM 527 C GLU A 39 -1.298 1.390 8.316 1.00 0.00 C ATOM 528 O GLU A 39 -0.268 1.901 7.879 1.00 0.00 O ATOM 529 CB GLU A 39 -2.442 1.926 10.476 1.00 0.00 C ATOM 530 CG GLU A 39 -1.078 1.769 11.127 1.00 0.00 C ATOM 531 CD GLU A 39 -1.168 1.566 12.627 1.00 0.00 C ATOM 532 OE1 GLU A 39 -1.776 2.420 13.305 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.631 0.553 13.123 1.00 0.00 O ATOM 0 H GLU A 39 -4.405 1.725 8.998 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.111 3.294 8.853 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.988 2.721 10.984 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.011 1.007 10.618 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.561 0.920 10.679 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.476 2.654 10.919 1.00 0.00 H new ATOM 540 N GLU A 40 -1.546 0.086 8.245 1.00 0.00 N ATOM 541 CA GLU A 40 -0.598 -0.839 7.635 1.00 0.00 C ATOM 542 C GLU A 40 0.076 -0.206 6.422 1.00 0.00 C ATOM 543 O GLU A 40 1.298 -0.251 6.284 1.00 0.00 O ATOM 544 CB GLU A 40 -1.307 -2.131 7.222 1.00 0.00 C ATOM 545 CG GLU A 40 -1.317 -3.194 8.308 1.00 0.00 C ATOM 546 CD GLU A 40 -0.112 -4.112 8.238 1.00 0.00 C ATOM 547 OE1 GLU A 40 1.023 -3.597 8.163 1.00 0.00 O ATOM 548 OE2 GLU A 40 -0.304 -5.346 8.258 1.00 0.00 O ATOM 0 H GLU A 40 -2.394 -0.353 8.602 1.00 0.00 H new ATOM 0 HA GLU A 40 0.169 -1.073 8.374 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.335 -1.898 6.944 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.820 -2.535 6.334 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.344 -2.710 9.284 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.227 -3.788 8.221 1.00 0.00 H new ATOM 555 N ALA A 41 -0.729 0.383 5.544 1.00 0.00 N ATOM 556 CA ALA A 41 -0.211 1.026 4.344 1.00 0.00 C ATOM 557 C ALA A 41 0.861 2.054 4.690 1.00 0.00 C ATOM 558 O ALA A 41 1.907 2.118 4.043 1.00 0.00 O ATOM 559 CB ALA A 41 -1.343 1.683 3.567 1.00 0.00 C ATOM 0 H ALA A 41 -1.743 0.428 5.642 1.00 0.00 H new ATOM 0 HA ALA A 41 0.247 0.259 3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.942 2.160 2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.073 0.927 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.826 2.434 4.193 1.00 0.00 H new ATOM 565 N LEU A 42 0.595 2.856 5.715 1.00 0.00 N ATOM 566 CA LEU A 42 1.537 3.882 6.148 1.00 0.00 C ATOM 567 C LEU A 42 2.866 3.260 6.565 1.00 0.00 C ATOM 568 O LEU A 42 3.930 3.836 6.342 1.00 0.00 O ATOM 569 CB LEU A 42 0.950 4.685 7.310 1.00 0.00 C ATOM 570 CG LEU A 42 0.137 5.923 6.928 1.00 0.00 C ATOM 571 CD1 LEU A 42 1.054 7.032 6.435 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.898 5.575 5.868 1.00 0.00 C ATOM 0 H LEU A 42 -0.265 2.816 6.262 1.00 0.00 H new ATOM 0 HA LEU A 42 1.718 4.552 5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.313 4.024 7.897 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.768 4.998 7.959 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.386 6.279 7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.458 7.905 6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.757 7.300 7.224 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.605 6.687 5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.467 6.468 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.395 5.194 4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.574 4.814 6.256 1.00 0.00 H new ATOM 584 N ALA A 43 2.796 2.079 7.171 1.00 0.00 N ATOM 585 CA ALA A 43 3.993 1.377 7.616 1.00 0.00 C ATOM 586 C ALA A 43 4.798 0.858 6.429 1.00 0.00 C ATOM 587 O ALA A 43 6.015 0.695 6.517 1.00 0.00 O ATOM 588 CB ALA A 43 3.618 0.230 8.543 1.00 0.00 C ATOM 0 H ALA A 43 1.923 1.589 7.365 1.00 0.00 H new ATOM 0 HA ALA A 43 4.616 2.084 8.164 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.522 -0.286 8.868 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.092 0.623 9.413 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.972 -0.470 8.013 1.00 0.00 H new ATOM 594 N TRP A 44 4.111 0.601 5.322 1.00 0.00 N ATOM 595 CA TRP A 44 4.764 0.100 4.117 1.00 0.00 C ATOM 596 C TRP A 44 5.289 1.250 3.264 1.00 0.00 C ATOM 597 O TRP A 44 6.275 1.100 2.542 1.00 0.00 O ATOM 598 CB TRP A 44 3.790 -0.753 3.302 1.00 0.00 C ATOM 599 CG TRP A 44 4.379 -1.271 2.025 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.956 -2.492 1.825 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.450 -0.581 0.773 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.382 -2.603 0.524 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.082 -1.445 -0.143 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.039 0.681 0.335 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.313 -1.085 -1.468 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.269 1.037 -0.981 1.00 0.00 C ATOM 607 CH2 TRP A 44 4.900 0.157 -1.870 1.00 0.00 C ATOM 0 H TRP A 44 3.103 0.731 5.233 1.00 0.00 H new ATOM 0 HA TRP A 44 5.610 -0.517 4.421 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.460 -1.596 3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.905 -0.160 3.071 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.062 -3.258 2.579 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.847 -3.416 0.120 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.551 1.366 1.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.801 -1.761 -2.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.957 2.010 -1.330 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.064 0.464 -2.892 1.00 0.00 H new ATOM 618 N LEU A 45 4.625 2.397 3.352 1.00 0.00 N ATOM 619 CA LEU A 45 5.025 3.573 2.588 1.00 0.00 C ATOM 620 C LEU A 45 6.230 4.255 3.229 1.00 0.00 C ATOM 621 O LEU A 45 7.116 4.754 2.534 1.00 0.00 O ATOM 622 CB LEU A 45 3.861 4.560 2.486 1.00 0.00 C ATOM 623 CG LEU A 45 2.677 4.115 1.626 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.442 4.940 1.951 1.00 0.00 C ATOM 625 CD2 LEU A 45 3.020 4.224 0.148 1.00 0.00 C ATOM 0 H LEU A 45 3.807 2.538 3.945 1.00 0.00 H new ATOM 0 HA LEU A 45 5.305 3.247 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.496 4.766 3.492 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.242 5.500 2.086 1.00 0.00 H new ATOM 0 HG LEU A 45 2.461 3.071 1.852 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.610 4.609 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.184 4.810 3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.646 5.993 1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.166 3.903 -0.448 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.263 5.259 -0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.877 3.588 -0.074 1.00 0.00 H new ATOM 637 N HIS A 46 6.257 4.270 4.558 1.00 0.00 N ATOM 638 CA HIS A 46 7.355 4.888 5.293 1.00 0.00 C ATOM 639 C HIS A 46 8.624 4.048 5.182 1.00 0.00 C ATOM 640 O HIS A 46 9.729 4.543 5.401 1.00 0.00 O ATOM 641 CB HIS A 46 6.975 5.067 6.763 1.00 0.00 C ATOM 642 CG HIS A 46 6.225 6.334 7.037 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.810 7.448 7.601 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.929 6.660 6.821 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.906 8.404 7.721 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.756 7.951 7.254 1.00 0.00 N ATOM 0 H HIS A 46 5.532 3.862 5.148 1.00 0.00 H new ATOM 0 HA HIS A 46 7.549 5.867 4.854 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.367 4.219 7.079 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.881 5.053 7.369 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.172 6.023 6.388 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.078 9.388 8.131 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.882 8.475 7.221 1.00 0.00 H new